About [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
[3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 88566530) has the molecular formula C23H32F4O4S
and a molecular weight of 480.56 g/mol. Its IUPAC name is [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate |
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| PubChem CID | 88566530 |
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| Molecular Formula | C23H32F4O4S |
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| Molecular Weight | 480.56 g/mol |
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| Exact Mass | 480.20 |
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| IUPAC Name | [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate |
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| SMILES | O=S(=O)(OC12C=C(F)C(C34CCC(C5CCC(O)CC5)(CC3)CC4)(CC1)CC2)C(F)(F)F |
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| InChI | InChI=1S/C23H32F4O4S/c24-18-15-21(31-32(29,30)23(25,26)27)11-13-22(18,14-12-21)20-8-5-19(6-9-20,7-10-20)16-1-3-17(28)4-2-16/h15-17,28H,1-14H2 |
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| InChIKey | KHVCFQQNZXMHGD-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 63.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.56 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 88566530) is [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is O=S(=O)(OC12C=C(F)C(C34CCC(C5CCC(O)CC5)(CC3)CC4)(CC1)CC2)C(F)(F)F.
What is the InChIKey of [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is KHVCFQQNZXMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F4O4S/c24-18-15-21(31-32(29,30)23(25,26)27)11-13-22(18,14-12-21)20-8-5-19(6-9-20,7-10-20)16-1-3-17(28)4-2-16/h15-17,28H,1-14H2.
What are the key properties of [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 480.56 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(4-hydroxycyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 88566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).